11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

C40H28N4 — CID 144605694

About 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (PubChem CID 144605694) has the molecular formula C40H28N4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
• PubChem CID: 144605694
• Molecular Formula: C40H28N4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.23
• IUPAC Name: 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
• SMILES: C1=C(n2c3ccc4ccccc4c3c3c2c2ccccc2n3-c2ccccc2)NC(c2ccccc2)N=C1c1ccccc1
• InChI: InChI=1S/C40H28N4/c1-4-15-28(16-5-1)33-26-36(42-40(41-33)29-17-6-2-7-18-29)44-35-25-24-27-14-10-11-21-31(27)37(35)39-38(44)32-22-12-13-23-34(32)43(39)30-19-8-3-9-20-30/h1-26,40,42H
• InChIKey: UIVCWGUBHHPYLP-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 34.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The IUPAC name of 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (CID 144605694) is 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

What is the SMILES notation for 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The canonical SMILES for 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is C1=C(n2c3ccc4ccccc4c3c3c2c2ccccc2n3-c2ccccc2)NC(c2ccccc2)N=C1c1ccccc1.

What is the InChIKey of 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The InChIKey is UIVCWGUBHHPYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4/c1-4-15-28(16-5-1)33-26-36(42-40(41-33)29-17-6-2-7-18-29)44-35-25-24-27-14-10-11-21-31(27)37(35)39-38(44)32-22-12-13-23-34(32)43(39)30-19-8-3-9-20-30/h1-26,40,42H.

What are the key properties of 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene has a molecular weight of 564.69 g/mol, XLogP of 9.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is sourced from PubChem (CID 144605694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).